ethyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate

C29H36O8 — CID 162999221

IUPACethyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate
SMILESCCOC(=O)[C@]1(C)C=CC(=O)[C@]2(C)[C@@H](CC(=O)OC)[C@]3(C)C4=C(C)[C@H](c5ccoc5)C[C@H]4O[C@@H]3[C@H](O)[C@H]21
InChIInChI=1S/C29H36O8/c1-7-36-26(33)27(3)10-8-20(30)28(4)19(13-21(31)34-6)29(5)22-15(2)17(16-9-11-35-14-16)12-18(22)37-25(29)23(32)24(27)28/h8-11,14,17-19,23-25,32H,7,12-13H2,1-6H3/t17-,18-,19-,23-,24+,25-,27-,28+,29-/m1/s1
InChIKeyJZUPHKPARYJLTP-ZKBJOAKBSA-N
MW512.60 g/mol
LogP3.74
Rot. Bonds5

About ethyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate

ethyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate (PubChem CID 162999221) has the molecular formula C29H36O8 and a molecular weight of 512.60 g/mol. Its IUPAC name is ethyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate
PubChem CID162999221
Molecular FormulaC29H36O8
Molecular Weight512.60 g/mol
Exact Mass512.24
IUPAC Nameethyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate
SMILESCCOC(=O)[C@]1(C)C=CC(=O)[C@]2(C)[C@@H](CC(=O)OC)[C@]3(C)C4=C(C)[C@H](c5ccoc5)C[C@H]4O[C@@H]3[C@H](O)[C@H]21
InChIInChI=1S/C29H36O8/c1-7-36-26(33)27(3)10-8-20(30)28(4)19(13-21(31)34-6)29(5)22-15(2)17(16-9-11-35-14-16)12-18(22)37-25(29)23(32)24(27)28/h8-11,14,17-19,23-25,32H,7,12-13H2,1-6H3/t17-,18-,19-,23-,24+,25-,27-,28+,29-/m1/s1
InChIKeyJZUPHKPARYJLTP-ZKBJOAKBSA-N
XLogP3.74
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate with MolForge

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Related Compounds

methyl (1S,2S,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate
CID 71750950
methyl 2-[(1R,2S,4S,6R,9R,10S,11R,15R,18S)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
CID 124629574
methyl 2-[(2S,4S,6R,15R)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
CID 24893358
methyl 2-[(1R,2S,4S,6R,9R,10S,11R,16R)-6-(furan-3-yl)-7,9,11,16-tetramethyl-12,17-dioxo-3,18-dioxahexacyclo[9.7.1.02,9.04,8.013,15.016,19]nonadec-7-en-10-yl]acetate
CID 139317709
methyl 2-[(1R,2S,4R,6R,9R,10R,11R,12S,15R,18S)-6-(furan-3-yl)-12-hydroxy-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate
CID 10718624
methyl 2-[(1R,2S,4R,6R,9R,10S,11R,14R,15S,18R)-6-(furan-3-yl)-14-methoxy-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate
CID 102200378
methyl 2-[(1R,2S,4R,6S,9R,10S,11R,15R,18R)-6-(4-tert-butylphenyl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
CID 167166238
methyl 2-[7,9,11,15-tetramethyl-6-(2-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
CID 166874142
[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15S,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-16-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate
CID 102296881
[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate
CID 91886694
[(1R,2S,4R,9R,10R,11R,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate
CID 71312543
[(1S,2R,3R,4S,5S,7S,8S,9R,10R,13S,15R)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] 2-methylbut-2-enoate
CID 163030831

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate (CID 162999221) is ethyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate is CCOC(=O)[C@]1(C)C=CC(=O)[C@]2(C)[C@@H](CC(=O)OC)[C@]3(C)C4=C(C)[C@H](c5ccoc5)C[C@H]4O[C@@H]3[C@H](O)[C@H]21.
What is the InChIKey of ethyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate?
The InChIKey is JZUPHKPARYJLTP-ZKBJOAKBSA-N. The full InChI is InChI=1S/C29H36O8/c1-7-36-26(33)27(3)10-8-20(30)28(4)19(13-21(31)34-6)29(5)22-15(2)17(16-9-11-35-14-16)12-18(22)37-25(29)23(32)24(27)28/h8-11,14,17-19,23-25,32H,7,12-13H2,1-6H3/t17-,18-,19-,23-,24+,25-,27-,28+,29-/m1/s1.
What are the key properties of ethyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate?
ethyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate has a molecular weight of 512.60 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate is sourced from PubChem (CID 162999221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).